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Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4

Simon Forster, Didier Chaussende, Karol Kalna Orcid Logo

ACS Applied Energy Materials, Volume: 2, Issue: 1, Pages: 715 - 720

Swansea University Author: Karol Kalna Orcid Logo

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DOI (Published version): 10.1021/acsaem.8b01767

Abstract

Electron transport characteristics of a novel wide band gap ternary carbide, Al4SiC4, to be used for efficient power and optoelectronic applications, are predicted using ensemble Monte Carlo (MC) simulations. The MC simulations use a mixture of material parameters obtained from density functional th...

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Published in: ACS Applied Energy Materials
ISSN: 2574-0962 2574-0962
Published: 2019
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URI: https://cronfa.swan.ac.uk/Record/cronfa50391
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last_indexed 2019-05-17T13:04:26Z
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spelling 2019-05-16T14:40:38.4700049 v2 50391 2019-05-16 Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4 1329a42020e44fdd13de2f20d5143253 0000-0002-6333-9189 Karol Kalna Karol Kalna true false 2019-05-16 EEEG Electron transport characteristics of a novel wide band gap ternary carbide, Al4SiC4, to be used for efficient power and optoelectronic applications, are predicted using ensemble Monte Carlo (MC) simulations. The MC simulations use a mixture of material parameters obtained from density functional theory (DFT) calculations and experiment, with a preference for the experimental data if they are known. The DFT calculations predict a band gap of 2.48 eV, while the experimental measurements give a band gap between 2.78 and 2.8 eV. We have found that the electron effective mass in the two lowest valleys (M and K) is highly anisotropic; in the K valley, mt* = 0.5678 me and ml* = 0.6952 me, and for the M valley, mt* = 0.9360 me and ml* = 1.0569 me. We simulate electron drift velocity and electron mobility as a function of applied electric field as well as electron mobility as a function of doping concentration in Al4SiC4. We predict a peak electron drift velocity of 1.35 × 107 cm s–1 at an electric field of 1400 kV cm–1 and a maximum electron mobility of 82.9 cm2 V–1 s–1. We have seen diffusion constants of 2.14 cm2 s–1 at a low electric field and 0.25 cm2 s–1 at a high electric field. Finally, we show that Al4SiC4 has a critical field of 1831 kV cm–1. Journal Article ACS Applied Energy Materials 2 1 715 720 2574-0962 2574-0962 Al4SiC4; breakdown; effective mass; electron transport; ensemble Monte Carlo; ternary carbide 28 1 2019 2019-01-28 10.1021/acsaem.8b01767 COLLEGE NANME Electronic and Electrical Engineering COLLEGE CODE EEEG Swansea University 2019-05-16T14:40:38.4700049 2019-05-16T09:41:00.4464804 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering Simon Forster 1 Didier Chaussende 2 Karol Kalna 0000-0002-6333-9189 3 0050391-16052019094356.pdf forster2019.pdf 2019-05-16T09:43:56.0030000 Output 10809326 application/pdf Version of Record true 2019-05-16T00:00:00.0000000 true eng
title Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4
spellingShingle Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4
Karol Kalna
title_short Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4
title_full Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4
title_fullStr Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4
title_full_unstemmed Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4
title_sort Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4
author_id_str_mv 1329a42020e44fdd13de2f20d5143253
author_id_fullname_str_mv 1329a42020e44fdd13de2f20d5143253_***_Karol Kalna
author Karol Kalna
author2 Simon Forster
Didier Chaussende
Karol Kalna
format Journal article
container_title ACS Applied Energy Materials
container_volume 2
container_issue 1
container_start_page 715
publishDate 2019
institution Swansea University
issn 2574-0962
2574-0962
doi_str_mv 10.1021/acsaem.8b01767
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering
document_store_str 1
active_str 0
description Electron transport characteristics of a novel wide band gap ternary carbide, Al4SiC4, to be used for efficient power and optoelectronic applications, are predicted using ensemble Monte Carlo (MC) simulations. The MC simulations use a mixture of material parameters obtained from density functional theory (DFT) calculations and experiment, with a preference for the experimental data if they are known. The DFT calculations predict a band gap of 2.48 eV, while the experimental measurements give a band gap between 2.78 and 2.8 eV. We have found that the electron effective mass in the two lowest valleys (M and K) is highly anisotropic; in the K valley, mt* = 0.5678 me and ml* = 0.6952 me, and for the M valley, mt* = 0.9360 me and ml* = 1.0569 me. We simulate electron drift velocity and electron mobility as a function of applied electric field as well as electron mobility as a function of doping concentration in Al4SiC4. We predict a peak electron drift velocity of 1.35 × 107 cm s–1 at an electric field of 1400 kV cm–1 and a maximum electron mobility of 82.9 cm2 V–1 s–1. We have seen diffusion constants of 2.14 cm2 s–1 at a low electric field and 0.25 cm2 s–1 at a high electric field. Finally, we show that Al4SiC4 has a critical field of 1831 kV cm–1.
published_date 2019-01-28T04:01:50Z
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score 11.013148

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